3-methylaniline

C7H9N — CID 7934

IUPAC3-methylaniline
SMILESCc1cccc(N)c1
InChIInChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3
InChIKeyJJYPMNFTHPTTDI-UHFFFAOYSA-N
MW107.16 g/mol
LogP1.58
Rot. Bonds

About 3-methylaniline

3-methylaniline (PubChem CID 7934) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 3-methylaniline.

Molecular Properties

Compound Name3-methylaniline
PubChem CID7934
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name3-methylaniline
SMILESCc1cccc(N)c1
InChIInChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3
InChIKeyJJYPMNFTHPTTDI-UHFFFAOYSA-N
XLogP1.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-methylaniline chloride
CID 23334103
ethane;ethene;3-methylaniline
CID 145478894
aniline;3-methylaniline
CID 70490422
3-methylaniline;sulfurous acid
CID 70507221
acetic acid;ethane;3-methylaniline
CID 142238928
bis(3-methylaniline);sulfuric acid;dihydrate
CID 172789732
copper;bis(3-methylaniline);oxalate
CID 3044027
but-1-yne;3-methylaniline
CID 158449016
benzene-1,2-dicarbonitrile;3-methylaniline
CID 175575510
uranium;1,3-xylene
CID 142096795
phosphane;tris(1,3-xylene)
CID 67351774
argon;1,3-xylene
CID 161468194

Frequently Asked Questions

What is the IUPAC name of 3-methylaniline?
The IUPAC name of 3-methylaniline (CID 7934) is 3-methylaniline.
What is the SMILES notation for 3-methylaniline?
The canonical SMILES for 3-methylaniline is Cc1cccc(N)c1.
What is the InChIKey of 3-methylaniline?
The InChIKey is JJYPMNFTHPTTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3.
What are the key properties of 3-methylaniline?
3-methylaniline has a molecular weight of 107.16 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylaniline is sourced from PubChem (CID 7934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).